MassBank Record: MSBNK-RIKEN_ReSpect-PS065304
ACCESSION: MSBNK-RIKEN_ReSpect-PS065304
RECORD_TITLE: Canthaxanthine, 4,4'-dioxo-beta-carotene, 4,4'-Diketo-.beta.-carotine, Canthaxanthin, beta,beta'-Carotin-4,4'-dione, Roxanthin, Carophyll Red, Orobronze; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako/LKT, 557-736/C0168.
COMMENT: PRIMe compound in-house ID S0040
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).
CH$NAME: Canthaxanthine
CH$NAME: 4,4'-dioxo-beta-carotene
CH$NAME: 4,4'-Diketo-.beta.-carotine
CH$NAME: Canthaxanthin
CH$NAME: beta,beta'-Carotin-4,4'-dione
CH$NAME: Roxanthin
CH$NAME: Carophyll Red
CH$NAME: Orobronze
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Carotenoid CLASS3 Canthaxanthin
CH$FORMULA: C40H52O2
CH$EXACT_MASS: 564.854
CH$SMILES: CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
CH$IUPAC: InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3
CH$LINK: CAS
514-78-3
CH$LINK: KEGG
C08583
CH$LINK: PUBCHEM
CID:5281227
CH$LINK: INCHIKEY
FDSDTBUPSURDBL-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 565.76
PK$SPLASH: splash10-0f89-2940000000-a2929d7403958580f7e3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
42.0 1647.0 40
67.0 1712.0 41
69.0 4912.0 118
83.0 2391.0 58
95.0 4310.0 104
97.0 2415.0 58
117.0 2067.0 50
132.0 3647.0 88
133.0 41462.0 999
145.0 2771.0 67
147.0 1646.0 40
163.0 1645.0 40
183.0 1724.0 42
191.0 1705.0 41
202.0 1964.0 47
203.0 22444.0 541
207.0 1582.0 38
219.0 1654.0 40
283.0 1870.0 45
307.0 1601.0 39
564.0 3480.0 84
//